N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

C32H36N4O2S — CID 4559671

IUPACN-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)N(Cc1nc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cs1)C(C)C
InChIInChI=1S/C32H36N4O2S/c1-23(2)36(32(38)34-30-24(3)12-11-13-25(30)4)21-29-33-28(22-39-29)31(37)35(20-27-16-9-6-10-17-27)19-18-26-14-7-5-8-15-26/h5-17,22-23H,18-21H2,1-4H3,(H,34,38)
InChIKeyWWEQUJGHOPOXEC-UHFFFAOYSA-N
MW540.73 g/mol
LogP7.09
Rot. Bonds10

About N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 4559671) has the molecular formula C32H36N4O2S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID4559671
Molecular FormulaC32H36N4O2S
Molecular Weight540.73 g/mol
Exact Mass540.26
IUPAC NameN-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)N(Cc1nc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cs1)C(C)C
InChIInChI=1S/C32H36N4O2S/c1-23(2)36(32(38)34-30-24(3)12-11-13-25(30)4)21-29-33-28(22-39-29)31(37)35(20-27-16-9-6-10-17-27)19-18-26-14-7-5-8-15-26/h5-17,22-23H,18-21H2,1-4H3,(H,34,38)
InChIKeyWWEQUJGHOPOXEC-UHFFFAOYSA-N
XLogP7.09
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4031134
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1199633
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 3509718
N-[5-(diethylamino)pentan-2-yl]-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4208168
1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-propan-2-ylurea
CID 1199635
2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 1199614
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-dipropyl-1,3-thiazole-4-carboxamide
CID 1199565
2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769561
2-[[(4-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 1199390
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)urea
CID 3997032
methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5211368
N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765763

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 4559671) is N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is Cc1cccc(C)c1NC(=O)N(Cc1nc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cs1)C(C)C.
What is the InChIKey of N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WWEQUJGHOPOXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2S/c1-23(2)36(32(38)34-30-24(3)12-11-13-25(30)4)21-29-33-28(22-39-29)31(37)35(20-27-16-9-6-10-17-27)19-18-26-14-7-5-8-15-26/h5-17,22-23H,18-21H2,1-4H3,(H,34,38).
What are the key properties of N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 540.73 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4559671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).